methyl 4-(butylamino)-2-methyl-4-oxobutanoate

C10H19NO3 — CID 15757775

IUPACmethyl 4-(butylamino)-2-methyl-4-oxobutanoate
SMILESCCCCNC(=O)CC(C)C(=O)OC
InChIInChI=1S/C10H19NO3/c1-4-5-6-11-9(12)7-8(2)10(13)14-3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyGSODZKKPAIFTRO-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.10
Rot. Bonds6

About methyl 4-(butylamino)-2-methyl-4-oxobutanoate

methyl 4-(butylamino)-2-methyl-4-oxobutanoate (PubChem CID 15757775) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl 4-(butylamino)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(butylamino)-2-methyl-4-oxobutanoate
PubChem CID15757775
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl 4-(butylamino)-2-methyl-4-oxobutanoate
SMILESCCCCNC(=O)CC(C)C(=O)OC
InChIInChI=1S/C10H19NO3/c1-4-5-6-11-9(12)7-8(2)10(13)14-3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyGSODZKKPAIFTRO-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylamino)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(butylamino)-2-methyl-4-oxobutanoate (CID 15757775) is methyl 4-(butylamino)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(butylamino)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(butylamino)-2-methyl-4-oxobutanoate is CCCCNC(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 4-(butylamino)-2-methyl-4-oxobutanoate?
The InChIKey is GSODZKKPAIFTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-5-6-11-9(12)7-8(2)10(13)14-3/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of methyl 4-(butylamino)-2-methyl-4-oxobutanoate?
methyl 4-(butylamino)-2-methyl-4-oxobutanoate has a molecular weight of 201.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylamino)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 15757775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).